Structure of PDB 3zza Chain A Binding Site BS01

Receptor Information

>3zza Chain A (length=181) Species: 12072 (Coxsackievirus B3)

MGPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHAKPGPTILM
NDQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNE
AVLAINTSKFPNMYIPVGQVTEYGFLNLGGTPTKRMLMYNFPTRAGQCGG
VLMSTGKVLGIHVGGNGHQGFSAALLKHYFN

Ligand information

• Ligand ID: G84
• InChI: InChI=1S/C43H54N4O8/c1-6-53-37(48)21-20-30(25-29-22-23-44-39(29)49)45-40(50)36(24-28-14-8-7-9-15-28)46-41(51)38(27(2)55-43(3,4)5)47-42(52)54-26-35-33-18-12-10-16-31(33)32-17-11-13-19-34(32)35/h7-19,27,29-30,35-36,38H,6,20-26H2,1-5H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t27-,29+,30-,36+,38+/m1/s1
• InChIKey: KZMJRFUAZFUTII-YAPRVMGASA-N
• SMILES:
  ACDLabs 12.01: O=C(OCC3c1ccccc1c2ccccc23)NC(C(=O)NC(C(=O)NC(CC4C(=O)NCC4)CCC(=O)OCC)Cc5ccccc5)C(OC(C)(C)C)C
  CACTVS 3.370: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)OC(C)(C)C
  OpenEye OEToolkits 1.7.2: CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c5c3cccc5
  OpenEye OEToolkits 1.7.2: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c5c3cccc5
  CACTVS 3.370: CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)OCC3c4ccccc4c5ccccc35)[CH](C)OC(C)(C)C
• Formula: C43 H54 N4 O8
• Name: O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
• ZINC: ZINC000098208925
• PDB chain: 3zza Chain A Residue 1181

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zza Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E24 R39 H40 E71 N126 L127 G128 T142 G145 C147 H161 V162 G163 G164
• Binding residue (residue number reindexed from 1): E25 R40 H41 E72 N127 L128 G129 T143 G146 C148 H162 V163 G164 G165
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H40 E71 G145 C147
• Catalytic site (residue number reindexed from 1): H41 E72 G146 C148
• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.4.22.28: picornain 3C.
  3.4.22.29: picornain 2A.
  3.6.1.15: nucleoside-triphosphate phosphatase.

Gene Ontology

Molecular Function

• GO:0004197 cysteine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3zza, PDBe:3zza, PDBj:3zza
• PDBsum: 3zza
• UniProt: Q5UEA2